Information card for entry 1545027

Structure parameters

• Chemical name: 4,5-bis(thiophene-2-yl)thieno[3,2-e]benzo[b]thiophene
• Formula: C18 H10 S4
• Calculated formula: C18 H10 S4
• SMILES: s1c2c(c(c3sccc3c2cc1)c1sccc1)c1sccc1
• Title of publication: Aggregation-induced emission: mechanistic study of the clusteroluminescence of tetrathienylethene
• Authors of publication: Viglianti, Lucia; Leung, Nelson L. C.; Xie, Ni; Gu, Xinggui; Sung, Herman H. Y.; Miao, Qian; Williams, Ian D.; Licandro, Emanuela; Tang, Ben Zhong
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 4
• Pages of publication: 2629
• a: 10.91901 ± 0.00014 Å
• b: 8.76755 ± 0.00011 Å
• c: 15.8755 ± 0.0002 Å
• α: 90°
• β: 93.1272 ± 0.0011°
• γ: 90°
• Cell volume: 1517.55 ± 0.03 ų
• Cell temperature: 100.1 ± 0.5 K
• Ambient diffraction temperature: 100.1 ± 0.5 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0274
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.0652
• Weighted residual factors for all reflections included in the refinement: 0.0661
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No